N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)piperidin-4-amine

C13H17N3O4 — CID 43607803

IUPACN-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)piperidin-4-amine
SMILESO=[N+]([O-])c1cc2c(cc1NC1CCNCC1)OCCO2
InChIInChI=1S/C13H17N3O4/c17-16(18)11-8-13-12(19-5-6-20-13)7-10(11)15-9-1-3-14-4-2-9/h7-9,14-15H,1-6H2
InChIKeyMOQKUCACDMEYAJ-UHFFFAOYSA-N
MW279.30 g/mol
LogP1.53
Rot. Bonds3

About N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)piperidin-4-amine

N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)piperidin-4-amine (PubChem CID 43607803) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)piperidin-4-amine.

Molecular Properties

Compound NameN-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)piperidin-4-amine
PubChem CID43607803
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC NameN-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)piperidin-4-amine
SMILESO=[N+]([O-])c1cc2c(cc1NC1CCNCC1)OCCO2
InChIInChI=1S/C13H17N3O4/c17-16(18)11-8-13-12(19-5-6-20-13)7-10(11)15-9-1-3-14-4-2-9/h7-9,14-15H,1-6H2
InChIKeyMOQKUCACDMEYAJ-UHFFFAOYSA-N
XLogP1.53
TPSA85.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)piperidin-4-amine?
The IUPAC name of N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)piperidin-4-amine (CID 43607803) is N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)piperidin-4-amine.
What is the SMILES notation for N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)piperidin-4-amine?
The canonical SMILES for N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)piperidin-4-amine is O=[N+]([O-])c1cc2c(cc1NC1CCNCC1)OCCO2.
What is the InChIKey of N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)piperidin-4-amine?
The InChIKey is MOQKUCACDMEYAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c17-16(18)11-8-13-12(19-5-6-20-13)7-10(11)15-9-1-3-14-4-2-9/h7-9,14-15H,1-6H2.
What are the key properties of N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)piperidin-4-amine?
N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)piperidin-4-amine has a molecular weight of 279.30 g/mol, XLogP of 1.53, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)piperidin-4-amine is sourced from PubChem (CID 43607803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).